Bacterioruberin - Compound Card

Bacterioruberin

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Bacterioruberin

Structure
Zoomed Structure
  • Family: Animalia - Archaeidae
  • Kingdom: Animalia
  • Class: Terpenoid
    • Subclass: Carotenoid
Canonical Smiles C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\[C@@H](C(O)(C)C)CCC(O)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)CCC(O)(C)C)\C)\C
InChI InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46-/m1/s1
InChIKey UVCQMCCIAHQDAF-RNTVPSGKSA-N
Formula C50H76O4
HBA 4
HBD 4
MW 741.15
Rotatable Bonds 22
TPSA 80.92
LogP 12.43
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 54
Formal Charge 0
Fraction CSP3 0.48
Exact Mass 740.57
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Halobacterium halobium Archaeidae Animalia 2242

Showing of synonyms

  • Abbes M, Baati H, et al. (2013). Biological properties of carotenoids extracted from Halobacterium halobium isolated from a Tunisian solar saltern. BMC Complementary and Alternative Medicine,2013,13,255. [View] [PubMed]
Pubchem: 6441558
Chebi: 49388
Nmrshiftdb2: 60077102
Metabolights: MTBLC49388

No compound-protein relationship available.

No scaffolds available.

Antiproliferative

Absorption

Caco-2 (logPapp)
-4.65
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.04
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
125.07

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.93
Plasma Protein Binding
83.72
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
-1.8
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.4
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.47
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
7.04
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Toxic
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-234515.7
Rat (Acute)
2.95
Rat (Chronic Oral)
2.35
Fathead Minnow
315.95
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Toxic
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
22826.78
Hydration Free Energy
-2.92
Log(D) at pH=7.4
5.21
Log(P)
11.46
Log S
-6.55
Log(Vapor Pressure)
-763.79
Melting Point
229.07
pKa Acid
14.29
pKa Basic
6.83
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.9269
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.9269
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.9237
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.9237
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9036
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9036
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8949
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8949
Cholesterol side-chain cleavage enzyme, mitochondrial P05108 CP11A_HUMAN Homo sapiens 3 0.8766
Cholesterol side-chain cleavage enzyme, mitochondrial P05108 CP11A_HUMAN Homo sapiens 3 0.8766
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7933
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7933
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7801
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7801
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7550
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7550
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7518
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7518
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7430
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7430
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7412
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7412
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7411
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7411
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7321
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7321
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7310
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7310
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7291
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7291
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7243
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7243
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7225
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7225
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7213
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7213
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7195
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7195
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7174
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7174
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7098
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7098
Corticosteroid-binding globulin P31211 CBG_RAT Rattus norvegicus 3 0.7096
Corticosteroid-binding globulin P31211 CBG_RAT Rattus norvegicus 3 0.7096
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7047
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7047
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 2 0.7029
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 2 0.7029

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